| Abstract Scope |
Since their discovery in the earliest 70's, Chevrel-Sergent phases (MxMo6X8; M = Ag, Sn, Ca, Sr, Ba, Sn, Pb, 3d elements or lanthanides; X = S, Se, or Te; x = 0−4) have been extensively studied, mainly for their superconducting properties, but also for other various applications in magnetic devices, catalysis, batteries or thermoelectricity. Later, some derivative phases were found, containing larger clusters such as Mo9X11 or Mo30X32 resulting from one-dimensional trans-face sharing of Mo6 octahedra. Some of them, such as AgxMo9Se11 (x = 3.6 – 3.8), show outstandingly low lattice thermal conductivity, giving rise to promising thermoelectric properties. With these results in mind, electronic structure and electronic transport DFT calculations were used for the design of new cluster species which could display interesting thermoelectric properties. Some preliminary results will be presented. |